3,067 research outputs found
The importance of electron-electron interactions in the RKKY coupling in graphene
We show that the carrier-mediated exchange interaction, the so-called RKKY
coupling, between two magnetic impurity moments in graphene is significantly
modified in the presence of electron-electron interactions. Using the
mean-field approximation of the Hubbard- model we show that the
-oscillations present in the bulk for
non-interacting electrons disappear and the power-law decay becomes more long
ranged with increasing electron interactions. In zigzag graphene nanoribbons
the effects are even larger with any finite rendering the long-distance
RKKY coupling distance independent. Comparing our mean-field results with
first-principles results we also extract a surprisingly large value of
indicating that graphene is very close to an antiferromagnetic instability.Comment: 4 pages, 3 figure
Realizing Colloidal Artificial Ice on Arrays of Optical Traps
We demonstrate how a colloidal version of artificial ice can be realized on
optical trap lattices. Using numerical simulations, we show that this system
obeys the ice rules and that for strong colloid-colloid interactions, an
ordered ground state appears. We show that the ice rule ordering can occur for
systems with as few as twenty-four traps and that the ordering transition can
be observed at constant temperature by varying the barrier strength of the
traps.Comment: 4 pages, 3 postscript figures; version to appear in Phys. Rev. Let
Ground state of two unlike charged colloids: An analogy with ionic bonding
In this letter, we study the ground state of two spherical macroions of
identical radius, but asymmetric bare charge ((Q_{A}>Q_{B})). Electroneutrality
of the system is insured by the presence of the surrounding divalent
counterions. Using Molecular Dynamics simulations within the framework of the
primitive model, we show that the ground state of such a system consists of an
overcharged and an undercharged colloid. For a given macroion separation the
stability of these ionized-like states is a function of the difference
((\sqrt{N_{A}}-\sqrt{N_{B}})) of neutralizing counterions (N_{A}) and (N_{B}).
Furthermore the degree of ionization, or equivalently, the degree of
overcharging, is also governed by the distance separation of the macroions. The
natural analogy with ionic bonding is briefly discussed.Comment: published versio
A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments
The computational study of chemical reactions in complex, wet environments is
critical for applications in many fields. It is often essential to study
chemical reactions in the presence of applied electrochemical potentials,
taking into account the non-trivial electrostatic screening coming from the
solvent and the electrolytes. As a consequence the electrostatic potential has
to be found by solving the generalized Poisson and the Poisson-Boltzmann
equation for neutral and ionic solutions, respectively. In the present work
solvers for both problems have been developed. A preconditioned conjugate
gradient method has been implemented to the generalized Poisson equation and
the linear regime of the Poisson-Boltzmann, allowing to solve iteratively the
minimization problem with some ten iterations of a ordinary Poisson equation
solver. In addition, a self-consistent procedure enables us to solve the
non-linear Poisson-Boltzmann problem. Both solvers exhibit very high accuracy
and parallel efficiency, and allow for the treatment of different boundary
conditions, as for example surface systems. The solver has been integrated into
the BigDFT and Quantum-ESPRESSO electronic-structure packages and will be
released as an independent program, suitable for integration in other codes
Structural motifs of biomolecules
Biomolecular structures are assemblies of emergent anisotropic building
modules such as uniaxial helices or biaxial strands. We provide an approach to
understanding a marginally compact phase of matter that is occupied by proteins
and DNA. This phase, which is in some respects analogous to the liquid crystal
phase for chain molecules, stabilizes a range of shapes that can be obtained by
sequence-independent interactions occurring intra- and intermolecularly between
polymeric molecules. We present a singularityfree self-interaction for a tube
in the continuum limit and show that this results in the tube being positioned
in the marginally compact phase. Our work provides a unified framework for
understanding the building blocks of biomolecules.Comment: 13 pages, 5 figure
Critical Temperature Tc and Charging Energy Ec between B-B layers of Superconducting diboride materials MgB2 in 3D JJA model
The diboride materials MB2 (M = Mg, Be, Pb, etc.) are discussed on the basis
of the 3D Josephson junction array (JJA) model due to Kawabata-Shenoy-Bishop,
in terms of the B-B layers in the diborides analogous to the Cu-O ones in the
cuprates.
We propose a possibility of superconducting materials with the MgB2-type
structure which exhibit higher critical temperature Tc over 39K of MgB2.
We point out a role of interstitial ionic atoms (e.g., Mg in MgB2) as
capacitors between the B-B layers, which reduce the charging coupling energy in
JJA.Comment: 3 pages, 1 figure included; to be published in J. Phys. Soc. Jpn. 70,
No.10 (2001
Density-functional theory investigation of oxygen adsorption at Pd(11N)(N=3,5,7) vicinal surfaces
We present a density-functional theory study addressing the on-surface
adsorption of oxygen at the Pd(11N) (N =3,5,7) vicinal surfaces, which exhibit
(111) steps and (100) terraces of increasing width. We find the binding to be
predominantly governed by the local coordination at the adsorption site. This
leads to very similar bonding properties at the threefold step sites of all
three vicinal surfaces, while the binding at the central fourfold hollow site
in the four atomic row terrace of Pd(117) is already very little disturbed by
the presence of the neighboring steps.Comment: 9 pages including 4 figures; related publications can be found at
http://www.fhi-berlin.mpg.de/th/th.htm
Winter precipitation trends for two selected European regions over the last 500 years and their possible dynamical background
Summary: We analyse winter (DJF) precipitation over the last 500 years on trends using a spatially and temporally highly resolved gridded multi-proxy reconstruction over European land areas. The trends are detected applying trend matrices, and the significance is assessed with the Mann-Kendall-trend test. Results are presented for southwestern Norway and southern Spain/northern Morocco, two regions that show high reconstruction skill over the entire period. The absolute trend values found in the second part of the 20th century are unprecedented over the last 500 years in both regions. During the period 1715-1765, the precipitation trends were most pronounced in southwestern Norway as well as southern Spain/northern Morocco, with first a distinct negative trend followed by a positive countertrend of similar strength. Relating the precipitation time series to variations of the North Atlantic Oscillation Index (NAOI) and the solar irradiance using running correlations revealed a couple of instationarities. Nevertheless, it appears that the NAO is responsible in both regions for most of the significant winter precipitation trends during the earlier centuries as well as during recent decades. Some of the significant winter precipitation trends over southwestern Norway and southern Spain/northern Morocco might be related to changes in the solar irradianc
- …